(3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C10H13NO3 — CID 54590670

IUPAC(3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@H]1C=C[C@@H](CO)[C@H]2C(=O)NC(=O)[C@H]21
InChIInChI=1S/C10H13NO3/c1-5-2-3-6(4-12)8-7(5)9(13)11-10(8)14/h2-3,5-8,12H,4H2,1H3,(H,11,13,14)/t5-,6-,7-,8+/m0/s1
InChIKeyPQDSDAIHWMLCMS-DKXJUACHSA-N
MW195.22 g/mol
LogP-0.31
Rot. Bonds1

About (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 54590670) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID54590670
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@H]1C=C[C@@H](CO)[C@H]2C(=O)NC(=O)[C@H]21
InChIInChI=1S/C10H13NO3/c1-5-2-3-6(4-12)8-7(5)9(13)11-10(8)14/h2-3,5-8,12H,4H2,1H3,(H,11,13,14)/t5-,6-,7-,8+/m0/s1
InChIKeyPQDSDAIHWMLCMS-DKXJUACHSA-N
XLogP-0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

5-Hydroxy-2,3,3a,4,5,7a-hexahydro-1H-isoindole-1,3-dione
CID 130791563
Hydroxymethyltetrahydrophthalimide
CID 3029012
7-(Hydroxymethyl)-4,5-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 313858
7a-(2-hydroxyethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 17802164
7a-(1-hydroxyethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 17883758
7a-(hydroxymethyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 19079239
2-(2-Hydroxyethyl)phthalimide
CID 22113084
2-Methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962360
7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
CID 67646686
4-(1-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 67894283
4-(2-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 69632058
7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 141055001

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 54590670) is (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@H]1C=C[C@@H](CO)[C@H]2C(=O)NC(=O)[C@H]21.
What is the InChIKey of (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PQDSDAIHWMLCMS-DKXJUACHSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-2-3-6(4-12)8-7(5)9(13)11-10(8)14/h2-3,5-8,12H,4H2,1H3,(H,11,13,14)/t5-,6-,7-,8+/m0/s1.
What are the key properties of (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 54590670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).